Information card for entry 2210811

Structure parameters

• Chemical name: 2-(hydroxymethyl)isoindoline-1,3-dione
• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: N1(C(=O)c2ccccc2C1=O)CO
• Title of publication: 2-(Hydroxymethyl)isoindoline-1,3-dione
• Authors of publication: Liang, Zu-Pei; Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4276 - o4277
• a: 11.324 ± 0.002 Å
• b: 6.604 ± 0.0014 Å
• c: 11.862 ± 0.002 Å
• α: 90°
• β: 117.066 ± 0.003°
• γ: 90°
• Cell volume: 789.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes